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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -378.592499 |
| Energy at 298.15K | -378.598459 |
| HF Energy | -377.583789 |
| Counterpoise corrected energy | |
| CP Energy at 298.15K | |
| Counterpoise optimized geometry corrected energy | |
| CP opt. Energy at 298.15K | |
| Nuclear repulsion energy | 234.889572 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3201 | 3049 | 0.00 | |||
| 2 | Ag | 3141 | 2991 | 0.00 | |||
| 3 | Ag | 1755 | 1671 | 0.00 | |||
| 4 | Ag | 1505 | 1433 | 0.00 | |||
| 5 | Ag | 1420 | 1352 | 0.00 | |||
| 6 | Ag | 1277 | 1216 | 0.00 | |||
| 7 | Ag | 687 | 654 | 0.00 | |||
| 8 | Ag | 209 | 199 | 0.00 | |||
| 9 | Ag | 171 | 163 | 0.00 | |||
| 10 | Au | 1124 | 1071 | 83.90 | |||
| 11 | Au | 1002 | 955 | 150.75 | |||
| 12 | Au | 188 | 179 | 6.84 | |||
| 13 | Au | 75 | 71 | 1.58 | |||
| 14 | Bg | 1095 | 1043 | 0.00 | |||
| 15 | Bg | 988 | 941 | 0.00 | |||
| 16 | Bg | 285 | 272 | 0.00 | |||
| 17 | Bu | 3319 | 3161 | 2185.76 | |||
| 18 | Bu | 3134 | 2985 | 376.26 | |||
| 19 | Bu | 1823 | 1737 | 690.85 | |||
| 20 | Bu | 1471 | 1401 | 0.63 | |||
| 21 | Bu | 1419 | 1351 | 37.34 | |||
| 22 | Bu | 1279 | 1218 | 321.78 | |||
| 23 | Bu | 716 | 682 | 43.56 | |||
| 24 | Bu | 282 | 268 | 64.35 |
| A | B | C |
|---|---|---|
| 0.19970 | 0.07623 | 0.05517 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.573 | -1.124 | 0.000 |
| C2 | -1.573 | 1.124 | 0.000 |
| O3 | 1.573 | 0.096 | 0.000 |
| O4 | -1.573 | -0.096 | 0.000 |
| O5 | 0.515 | -1.916 | 0.000 |
| O6 | -0.515 | 1.916 | 0.000 |
| H7 | 2.507 | -1.722 | 0.000 |
| H8 | -2.507 | 1.722 | 0.000 |
| H9 | 0.294 | 1.351 | 0.000 |
| H10 | -0.294 | -1.351 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 3.8665 | 1.2198 | 3.3095 | 1.3213 | 3.6878 | 1.1089 | 4.9742 | 2.7861 | 1.8800 | C2 | 3.8665 | 3.3095 | 1.2198 | 3.6878 | 1.3213 | 4.9742 | 1.1089 | 1.8800 | 2.7861 | O3 | 1.2198 | 3.3095 | 3.1514 | 2.2727 | 2.7698 | 2.0436 | 4.3917 | 1.7923 | 2.3613 | O4 | 3.3095 | 1.2198 | 3.1514 | 2.7698 | 2.2727 | 4.3917 | 2.0436 | 2.3613 | 1.7923 | O5 | 1.3213 | 3.6878 | 2.2727 | 2.7698 | 3.9677 | 2.0010 | 4.7291 | 3.2743 | 0.9863 | O6 | 3.6878 | 1.3213 | 2.7698 | 2.2727 | 3.9677 | 4.7291 | 2.0010 | 0.9863 | 3.2743 | H7 | 1.1089 | 4.9742 | 2.0436 | 4.3917 | 2.0010 | 4.7291 | 6.0824 | 3.7870 | 2.8246 | H8 | 4.9742 | 1.1089 | 4.3917 | 2.0436 | 4.7291 | 2.0010 | 6.0824 | 2.8246 | 3.7870 | H9 | 2.7861 | 1.8800 | 1.7923 | 2.3613 | 3.2743 | 0.9863 | 3.7870 | 2.8246 | 2.7649 | H10 | 1.8800 | 2.7861 | 2.3613 | 1.7923 | 0.9863 | 3.2743 | 2.8246 | 3.7870 | 2.7649 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H9 | 134.458 | C1 | O5 | H10 | 108.243 | |
| C2 | O4 | H10 | 134.458 | C2 | O6 | H9 | 108.243 | |
| O3 | C1 | O5 | 126.811 | O3 | C1 | H7 | 122.636 | |
| O3 | H9 | O6 | 170.487 | O4 | C2 | O6 | 126.811 | |
| O4 | C2 | H8 | 122.636 | O4 | H10 | O5 | 170.487 | |
| O5 | C1 | H7 | 110.553 | O6 | C2 | H8 | 110.553 |